(1R,2R,6S,7S)-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 639481
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H22N4OS/c1-20-10-18-19-17(20)23-16-5-4-13(22-16)7-21-8-14-11-2-3-12(6-11)15(14)9-21/h4-5,10-12,14-15H,2-3,6-9H2,1H3/t11-,12+,14-,15+
• InChIKey: HAVBYLSJOLOMCM-CUFDPUGPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 极化性: 35.313633 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9178516
• LogD (pH = 7.4): 0.65012676
• Log P: 2.3088322
• 摩尔折射率: 93.048 cm^3

Provided by Chembridge

• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.17